methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate

C23H26N2O6 — CID 97424067

IUPACmethyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(Cc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C23H26N2O6/c1-28-18-11-10-15(21(30-3)22(18)31-4)16(13-19(26)29-2)20-17(24-25-23(20)27)12-14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H2,24,25,27)/t16-/m0/s1
InChIKeyXJATURZIQGVXQB-INIZCTEOSA-N
MW426.47 g/mol
LogP3.01
Rot. Bonds9

About methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate

methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 97424067) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID97424067
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(Cc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C23H26N2O6/c1-28-18-11-10-15(21(30-3)22(18)31-4)16(13-19(26)29-2)20-17(24-25-23(20)27)12-14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H2,24,25,27)/t16-/m0/s1
InChIKeyXJATURZIQGVXQB-INIZCTEOSA-N
XLogP3.01
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97425650
methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 91637720
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
CID 97426262
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 97425255
methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97426489
methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 97488968
methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 110207568
methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 97496505
methyl (3S)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97488849

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate (CID 97424067) is methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(Cc2ccccc2)[nH][nH]c1=O.
What is the InChIKey of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is XJATURZIQGVXQB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-28-18-11-10-15(21(30-3)22(18)31-4)16(13-19(26)29-2)20-17(24-25-23(20)27)12-14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H2,24,25,27)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate has a molecular weight of 426.47 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 97424067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).